3,5-bis(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 263420
• Molecular Formular: C11H8F6O4
• Molecular Mass: 318.1692392
• Monoisotopic Mass: 318.03267806
• SMILES: C(COc1cc(C(=O)O)cc(c1)OCC(F)(F)F)(F)(F)F
• Canonical SMILES: OC(=O)c1cc(OCC(F)(F)F)cc(c1)OCC(F)(F)F
• InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-7-1-6(9(18)19)2-8(3-7)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
• InChIKey: TZVBKGSAPRNFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 3,5-bis(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 3,5-bis(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD13196074
• PubChem SID: 164319330
• PubChem CID: 45792329

CALCULATED PROPERTIES

• Acid pKa: 3.597526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3279345
• LogD (pH = 7.4): -0.11822256
• Log P: 3.2256787
• Molar Refractivity: 57.1408 cm^3
• Polarizability: 20.87691 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.601

Product Information

• Purity: 95%